hepta-1,6-diyne

• ChemBase ID: 151212
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: C#CCCCC#C
• Canonical SMILES: C#CCCCC#C
• InChI: InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
• InChIKey: RSPZSDWVQWRAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hepta-1,6-diyne
• IUPAC Traditional name: hepta-1,6-diyne
• Synonyms: 1,6-Heptadiyne; 1,6-庚二炔

Database IDs

• CAS Number: 2396-63-6
• EC Number: 219-253-5
• MDL Number: MFCD00014925
• Beilstein Number: 1731756
• PubChem SID: 162245369; 24865453
• PubChem CID: 337121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.961397
• LogD (pH = 7.4): 1.961397
• Log P: 1.961397
• Molar Refractivity: 30.9324 cm^3
• Polarizability: 11.454812 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-111°C; 111.5 °C(lit.)
• Flash Point: 48.2 °F; 9 °C; 9°C(48°F)
• Density: 0.805 g/mL at 25 °C(lit.); 0.810
• Refractive Index: 1.4420; n20/D 1.441(lit.)

Safety Information

• RTECS: MI5600000
• European Hazard Symbols: Flammable (F); X
• UN Number: 3295; UN3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 16-29-33; 16-29-33-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304-H303
• GHS Precautionary statements: P210; P210-P243-P301+P330+P331-P315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: HC≡C(CH2)3C≡CH

DETAILS

Sigma Aldrich - 407437

Packaging
1 g in glass bottle

REFERENCES

• Undergoes [2+2+2] cyclotrimerization, e.g. with propargyl alcohol, catalyzed by Chlorotris(triphenylphosphine)rhodium(I), 10468: J. Chem. Soc., Perkin 1, 1357 (1988):